3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C29H46N4O4 — CID 25054251

IUPAC3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1CCCCC1CN1CC2(CCN(C3CCN(C(=O)c4c(C)noc4C)CC3)CC2)OC1=O
InChIInChI=1S/C29H46N4O4/c1-4-5-8-23-9-6-7-10-24(23)19-33-20-29(36-28(33)35)13-17-31(18-14-29)25-11-15-32(16-12-25)27(34)26-21(2)30-37-22(26)3/h23-25H,4-20H2,1-3H3
InChIKeyBCRFXWFDHMHPHV-UHFFFAOYSA-N
MW514.71 g/mol
LogP5.18
Rot. Bonds7

About 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 25054251) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID25054251
Molecular FormulaC29H46N4O4
Molecular Weight514.71 g/mol
Exact Mass514.35
IUPAC Name3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCC1CCCCC1CN1CC2(CCN(C3CCN(C(=O)c4c(C)noc4C)CC3)CC2)OC1=O
InChIInChI=1S/C29H46N4O4/c1-4-5-8-23-9-6-7-10-24(23)19-33-20-29(36-28(33)35)13-17-31(18-14-29)25-11-15-32(16-12-25)27(34)26-21(2)30-37-22(26)3/h23-25H,4-20H2,1-3H3
InChIKeyBCRFXWFDHMHPHV-UHFFFAOYSA-N
XLogP5.18
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

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Related Compounds

5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 161264244
4-butyl-3-(cyclohexylmethyl)-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 159229645
11-(cyclobutylmethyl)-3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 135101012
5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 157054144
3-[2-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 97284191
3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propanoic acid
CID 62215789
5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 87925076
5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 159001125
8-cyclohexyl-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70748725
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3R,5S)-3-ethyl-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97395135
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 63125770
5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 159315630

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 25054251) is 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCC1CCCCC1CN1CC2(CCN(C3CCN(C(=O)c4c(C)noc4C)CC3)CC2)OC1=O.
What is the InChIKey of 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is BCRFXWFDHMHPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-4-5-8-23-9-6-7-10-24(23)19-33-20-29(36-28(33)35)13-17-31(18-14-29)25-11-15-32(16-12-25)27(34)26-21(2)30-37-22(26)3/h23-25H,4-20H2,1-3H3.
What are the key properties of 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 514.71 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butylcyclohexyl)methyl]-8-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 25054251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).